p-tert-Butylphenethyl alcohol (HCID 79410)

Names & identifiers

Preferred name: p-tert-Butylphenethyl alcohol
IUPAC: 2-(4-tert-butylphenyl)ethanol
English name: 2-(4-tert-Butylphenyl)ethanol
Molecular formula: C12H18O
Molecular weight: 178.27

Names & synonyms

2-(4-tert-Butylphenyl)ethanol5406-86-0p-tert-Butylphenethyl alcohol4-TERT-BUTYLPHENETHANOLAES74I7NRUPhenethyl alcohol, p-tert-butyl-Benzeneethanol, 4-(1,1-dimethylethyl)-NSC 5319BRN 2246595NSC-5319EC 410-020-54-06-00-03434 (Beilstein Handbook Reference)

Show more names

p-tert-Butylphenetanol2-(4-tert-Butylphenyl)ethano4-(tert-Butyl)-benzeneethanolP-TERT-BUTYL PHENETHYL ALCOHOLp-(tert-butyl)-phenethylalcoho4-tert-Butylphenethylalcohol,96%

4-(1,1-DIMETHYLETHYL)BENZENEETHANOLRefChem:858191410-020-52-(4-(tert-Butyl)phenyl)ethanol4-Tert-Butylphenethyl AlcoholPhenethyl alcohol, p-(tert-butyl)-MFCD002360232-(4-TERT-BUTYLPHENYL)ETHAN-1-OL

Database identifiers

CAS: 5406-86-0
PubChem CID: 79410
DTXSID: DTXSID40202384
UNII: AES74I7NRU
EC Number: 410-020-5、680-290-9
Nikkaji: J50.005D

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 138

Physicochemical properties

Melting point: 32 · 32-35°C
Boiling point: 141 · 141-143°C 15mm
Density: 0 · 0,975 g/cm3
refractive index: 1.5209 · 1.5209
Flash point: 141 · 141-143°C/15mm
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
form: Solid
pka: 14.93 · 14.93±0.10(Predicted)
color: Off-White to Pale Yellow Waxy
Water Solubility: Insoluble in water.
BRN: 2246595 · 2246595
InChI: 1S/C12H18O/c1-12(2,3)11-6-4-10(5-7-11)8-9-13/h4-7,13H,8-9H2,1-3H3
InChIKey: NZGMMENPUKHODD-UHFFFAOYSA-N
SMILES: CC(C)(C)c1ccc(CCO)cc1
CAS DataBase Reference: 5406 · 5406-86-0(CAS DataBase Reference)
EWG's Food Scores: 2 · 2-3
FDA UNII: 74 I7NRU · AES74I7NRU
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 5 · GHS05,GHS08,GHS09
Signal word: Warning
Hazard statements: 318 · H318-H361-H373-H411
Precautionary statements: 201 · P201-P260-P280-P305+P351+P338-P405-P501a
Hazard Codes: Xn,N
Risk Statements: 41 · 41-48/22-51/53-62-52
Safety Statements: 26 · 26-36/37/39-61
RIDADR: 3077 · 3077
WGK Germany: 3 · WGK 3
RTECS: 7875000 · SG7875000
HazardClass: 9 · 9
PackingGroup: III
HS Code: 2906290090 · 2906290090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Eye · Aquatic Chronic 2Eye Dam. 1Repr. 2STOT RE 2
REACH Registrations: Inactive
Limited Quantities: 5 kg · 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 6 items

Danger

H318: Causes serious eye damage [Danger Serious eye damage/eye irritation]

P203, P260, P264+P265, P273, P280, P305+P354+P338, P317, P318, P319, P391, P405, and P501 (click each P-code to see the statement)

Danger

H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P203, P260, P264+P265, P273, P280, P305+P354+P338, P317, P318, P319, P391, P405, and P501 (click each P-code to see the statement)

Hazard information

Regulatory InformationStatus: Active Update: 15-12-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/9146

Hazard Classes and Categories · 4 items

Eye Dam. 1 (100%)

Reproductive toxicity - category 2

Repr. 2

Safety data

wgk: WGK 3
rtecs: SG7875000
ridadr: 3077
hs_code: 2906290090
risk_code: 41-48/22-51/53-62-52
Signal word: Warning
Symbol(GHS): GHS05,GHS08,GHS09
hazard_code: Xn,N
safety_code: 26-36/37/39-61
hazard_class: 9
Storage Class: 11 - Combustible Solids
packing_group: III
Hazard statements: H318-H361-H373-H411
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
REACH Registrations: Inactive
Hazard Classifications: Aquatic Chronic 2Eye Dam. 1Repr. 2STOT RE 2
Precautionary statements: P201-P260-P280-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

Uses2-(4-tert-Butylphenyl)ethanol, is used as an important raw material and intermediate used in organic Synthesis, pharmaceuticals, agrochemicals and dyestuff. It is also used as an intermediate in organic synthesis.